Gaussian 09 GINC-KIMIK2032 CBGUSER 000276129 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:7,8,5,6,9,10,4,11,12,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:8.3,9.3,11.1,12.1/rA:25O1O1NCCCCCCCC3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7;s8;s1s3s9;s2s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8556.inp" -scrdir="/scratch/" chk=000276129.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 4 11 12 5 6 13 7 14 15 8 16 17 9 18 19 10 20 21 11 22 23 12 24 25 1.2061 1.2132 1.5009 1.4504 1.4291 1.5416 1.5381 1.1249 1.5301 1.108 1.106 1.5288 1.1064 1.1081 1.5272 1.1078 1.1086 1.5259 1.1088 1.1074 1.5138 1.1133 1.1115 1.514 1.1129 1.113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 11 3 3 3 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 12 12 24 1 1 3 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 12 12 5 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 3 9 9 3 10 10 117.6125 122.3397 119.9979 110.0515 111.3887 106.7404 110.5239 109.1532 108.8799 110.1786 110.3168 109.8306 110.0535 110.425 105.9585 109.8132 109.6178 110.7974 110.6174 110.128 105.805 110.4349 110.2919 110.3893 109.8122 110.0637 105.7491 109.9715 110.2569 110.5133 110.2495 109.9832 105.7947 113.9722 110.5051 110.6768 107.3459 108.6199 105.3046 115.6205 110.6042 110.4938 107.4622 107.307 104.7258 120.3474 122.9681 116.6822 119.5034 121.0596 119.4082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 11 11 11 12 12 12 4 4 12 12 4 4 11 11 3 3 3 6 6 6 13 13 13 3 3 3 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 22 22 23 23 8 8 24 24 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 6 13 5 6 13 1 9 1 9 2 10 2 10 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 1 3 1 3 1 3 2 3 2 3 2 3 -47.2409 -170.1823 71.0862 135.3326 12.3912 -106.3403 -142.4392 38.0913 35.0503 -144.4193 -163.6402 14.4269 18.993 -162.94 57.3622 -64.3478 179.2171 -179.1902 59.0997 -57.3353 -59.4686 178.8214 62.3863 -51.2884 -173.0081 70.589 -173.9589 64.3215 -52.0814 66.1551 -55.5646 -171.9674 -59.1374 179.3021 62.8046 62.7289 -58.8316 -175.3291 179.3607 57.8002 -58.6973 64.2833 -57.4961 -174.1026 -174.5964 63.6242 -52.9823 -57.9928 -179.7722 63.6213 48.8199 -72.154 171.592 170.6639 49.69 -66.564 -73.3138 165.7123 49.4583 -37.466 -159.8666 84.6384 84.3178 -38.0828 -153.5778 -159.3959 78.2035 -37.2915 142.3518 -38.1939 -94.9301 84.5243 18.4629 -162.0828 176.9544 -1.0817 -58.99 122.9738 53.1661 -124.8701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4671 LenP2D= 16551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.97D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00546 0.00612 0.00686 0.00834 0.01090 0.01808 0.02365 0.02591 0.02983 0.03376 0.03815 0.03916 0.04212 0.04336 0.04626 0.04906 0.05070 0.05223 0.05360 0.05713 0.05898 0.06268 0.07401 0.07586 0.07686 0.07916 0.07921 0.07958 0.09891 0.09926 0.10027 0.10231 0.12084 0.12231 0.16018 0.16234 0.17892 0.19011 0.22435 0.24000 0.24843 0.26581 0.27449 0.27960 0.28223 0.28482 0.29045 0.29178 0.30425 0.30620 0.31221 0.32114 0.32260 0.32303 0.32365 0.32487 0.32728 0.32757 0.32807 0.32825 0.32871 0.32992 0.33025 0.34287 0.38864 0.42809 0.82487 0.99998 RFO step: Lambda=-6.57745302D-06. 1 2 3 0.00190489 0.00000447 0.00000000 0.00000594 0.00000499 0.00000499 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.36623 2.37617 2.86545 2.73342 2.70347 2.91462 2.90582 2.10270 2.90962 2.09344 2.09145 2.90625 2.08938 2.09472 2.91767 2.08902 2.09355 2.90644 2.09319 2.08848 2.89442 2.09828 2.08337 2.89945 2.08843 2.09257 2.04579 2.14921 2.08573 1.92481 1.95207 1.86311 1.95930 1.88387 1.87613 1.92712 1.90736 1.89355 1.92758 1.93228 1.87481 1.92460 1.88100 1.92164 1.94491 1.91913 1.87156 1.91884 1.93804 1.90882 1.91725 1.91548 1.86464 1.88995 1.91226 1.94351 1.92865 1.92350 1.86630 2.01479 1.90665 1.95530 1.84226 1.86910 1.86710 2.01862 1.95801 1.92670 1.84798 1.85439 1.84712 2.13173 2.11909 2.03146 2.12585 2.09119 2.06572 -0.85556 -3.04907 1.18661 2.36181 0.16829 -1.87921 -2.52719 0.65950 0.54150 -2.55499 -2.89858 0.21163 0.32044 -2.85253 1.02551 -1.09806 -3.13721 -3.06825 1.09136 -0.94779 -1.00373 -3.12730 1.11674 -0.85175 -2.97820 1.26899 -3.02618 1.13055 -0.90544 1.18791 -0.93854 -2.97453 -1.00626 -3.13166 1.09803 1.10531 -1.02009 -3.07358 -3.10361 1.05418 -0.99932 1.15042 -0.95431 -3.01531 -3.04460 1.13385 -0.92715 -0.97181 -3.07655 1.14564 0.80326 -1.26882 2.94874 2.94100 0.86892 -1.19670 -1.29700 2.91410 0.84848 -0.76542 -2.88745 1.34026 1.32910 -0.79294 -2.84841 -2.89517 1.26597 -0.78950 2.55360 -0.63273 -1.62217 1.47468 0.36307 -2.82327 -3.06530 0.10703 -0.88531 2.28702 1.07351 -2.03734 0.00019 0.00032 -0.00050 0.00117 0.00074 -0.00010 -0.00010 -0.00013 -0.00008 0.00013 -0.00001 -0.00012 0.00006 0.00008 -0.00004 -0.00008 0.00010 -0.00002 0.00007 -0.00008 0.00006 -0.00002 0.00006 0.00008 0.00006 0.00004 0.00002 0.00033 -0.00036 -0.00003 -0.00008 -0.00002 0.00009 0.00001 0.00003 0.00019 -0.00010 -0.00009 -0.00006 -0.00003 0.00007 0.00005 -0.00008 -0.00002 0.00004 -0.00003 0.00005 0.00011 -0.00007 0.00001 -0.00006 -0.00004 0.00005 0.00013 -0.00006 -0.00001 -0.00002 -0.00011 0.00007 -0.00007 0.00000 0.00010 0.00002 -0.00005 0.00000 0.00006 0.00001 -0.00002 -0.00005 -0.00001 0.00001 0.00011 0.00013 -0.00025 0.00014 0.00030 -0.00043 -0.00002 -0.00006 -0.00004 0.00003 -0.00001 0.00002 -0.00012 0.00018 -0.00014 0.00016 -0.00001 -0.00005 0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00009 -0.00008 -0.00006 0.00001 0.00002 0.00004 0.00004 0.00002 0.00002 0.00007 0.00005 0.00005 -0.00001 -0.00004 -0.00004 0.00000 0.00004 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00005 0.00002 0.00003 0.00001 -0.00003 -0.00002 -0.00004 -0.00008 0.00004 0.00002 -0.00002 0.00007 0.00010 0.00003 0.00002 0.00005 -0.00002 0.00002 0.00005 -0.00002 0.00001 0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00020 -0.00009 0.00017 -0.00013 0.00016 -0.00014 0.00000 0.00004 0.00001 0.00006 0.00000 0.00004 0.00028 0.00036 -0.00073 0.00048 -0.00002 0.00013 0.00010 -0.00006 0.00008 0.00007 -0.00002 0.00001 0.00002 0.00002 0.00007 -0.00011 0.00004 0.00026 -0.00002 -0.00008 -0.00025 -0.00004 -0.00006 0.00017 0.00016 -0.00017 0.00076 -0.00006 -0.00072 0.00019 -0.00075 0.00026 0.00019 -0.00003 0.00017 0.00056 -0.00004 -0.00060 -0.00014 -0.00011 0.00032 -0.00006 -0.00014 -0.00022 -0.00019 0.00020 0.00042 -0.00010 -0.00007 0.00015 -0.00027 -0.00012 0.00042 0.00071 -0.00028 -0.00017 -0.00002 -0.00055 0.00029 -0.00118 -0.00033 0.00044 -0.00003 0.00038 0.00085 0.00046 -0.00066 0.00081 -0.00061 -0.00013 0.00009 -0.00041 0.00069 -0.00061 -0.00048 0.00020 0.00018 0.00175 0.00191 0.00196 0.00219 0.00235 0.00240 -0.00468 0.00171 -0.00508 0.00131 0.00424 0.00265 0.00463 0.00304 -0.00259 -0.00275 -0.00277 -0.00329 -0.00345 -0.00347 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-0.00050 0.00018 0.00018 0.00080 0.00001 -0.00048 -0.00015 -0.00045 -0.00003 0.00053 -0.00078 0.00020 0.00028 -0.00019 0.00099 -0.00024 -0.00085 0.00100 0.00030 -0.00130 -0.00309 -0.00253 -0.00298 -0.00243 -0.00187 -0.00232 0.00053 0.00305 -0.00004 0.00248 -0.00337 -0.00337 -0.00267 -0.00268 0.00116 0.00109 0.00118 0.00106 0.00099 0.00107 0.00173 0.00166 0.00175 0.00372 0.00352 0.00384 0.00439 0.00420 0.00451 0.00362 0.00342 0.00374 0.00083 0.00095 0.00124 0.00062 0.00074 0.00103 0.00070 0.00081 0.00110 -0.00030 -0.00083 -0.00112 -0.00040 -0.00092 -0.00121 -0.00053 -0.00105 -0.00134 -0.00093 -0.00102 -0.00099 -0.00118 -0.00127 -0.00124 -0.00129 -0.00138 -0.00134 -0.00481 -0.00548 -0.00506 -0.00412 -0.00479 -0.00438 -0.00409 -0.00477 -0.00435 0.00157 -0.00089 0.00235 -0.00011 0.00155 -0.00091 0.00668 0.00667 0.00750 0.00749 0.00749 0.00748 -0.00007 0.00005 -0.00111 0.00257 0.00169 -0.00010 -0.00024 -0.00024 -0.00029 0.00031 -0.00001 -0.00042 0.00017 0.00017 -0.00027 -0.00018 0.00023 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0.00183 0.00121 0.00154 0.00173 0.00199 0.00232 0.00251 0.00201 0.00234 0.00254 0.00407 -0.00476 0.00370 -0.00513 0.00401 -0.00482 -0.00179 -0.00023 -0.00200 -0.00044 -0.00222 -0.00066 2.36616 2.37622 2.86434 2.73599 2.70515 2.91452 2.90558 2.10247 2.90933 2.09375 2.09144 2.90583 2.08954 2.09490 2.91740 2.08885 2.09378 2.90629 2.09335 2.08831 2.89429 2.09822 2.08356 2.89946 2.08866 2.09265 2.04565 2.15029 2.08472 1.92443 1.95177 1.86286 1.95913 1.88442 1.87673 1.92793 1.90696 1.89300 1.92755 1.93203 1.87520 1.92514 1.88042 1.92139 1.94481 1.91911 1.87194 1.91922 1.93761 1.90896 1.91682 1.91545 1.86501 1.89073 1.91242 1.94299 1.92881 1.92244 1.86677 2.01379 1.90713 1.95575 1.84175 1.86933 1.86749 2.01906 1.95787 1.92672 1.84756 1.85453 1.84702 2.13232 2.11956 2.03001 2.12638 2.09171 2.06462 -0.85690 -3.04969 1.18559 2.36157 0.16878 -1.87913 -2.53135 0.66425 0.53639 -2.55120 -2.89771 0.21091 0.32240 -2.85217 1.02408 -1.09971 -3.13881 -3.07049 1.08890 -0.95019 -1.00498 -3.12877 1.11532 -0.85124 -2.97753 1.26968 -3.02482 1.13208 -0.90390 1.18831 -0.93797 -2.97395 -1.00574 -3.13057 1.09884 1.10584 -1.01899 -3.07276 -3.10277 1.05559 -0.99819 1.14931 -0.95619 -3.01756 -3.04615 1.13153 -0.92983 -0.97296 -3.07847 1.14335 0.80560 -1.26551 2.95097 2.94277 0.87166 -1.19504 -1.29506 2.91701 0.85031 -0.76421 -2.88591 1.34199 1.33108 -0.79062 -2.84590 -2.89316 1.26832 -0.78696 2.55768 -0.63750 -1.61846 1.46955 0.36708 -2.82809 -3.06709 0.10680 -0.88731 2.28658 1.07129 -2.03801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001173 0.000151 0.009704 0.001905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.318091e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 4 11 12 5 6 13 7 14 15 8 16 17 9 18 19 10 20 21 11 22 23 12 24 25 1.2522 1.2574 1.5163 1.4465 1.4306 1.5424 1.5377 1.1127 1.5397 1.1078 1.1067 1.5379 1.1056 1.1085 1.544 1.1055 1.1079 1.538 1.1077 1.1052 1.5317 1.1104 1.1025 1.5343 1.1052 1.1073 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0012|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 11 3 3 3 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 12 12 24 1 1 3 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 12 12 5 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 3 9 9 3 10 10 117.2149 123.1408 119.5035 110.2834 111.8451 106.7481 112.2597 107.9377 107.4944 110.4161 109.2836 108.4923 110.442 110.7117 107.4184 110.2712 107.7733 110.102 111.4353 109.9578 107.2327 109.9417 111.0416 109.3671 109.8503 109.749 106.8363 108.2863 109.5644 111.3548 110.5033 110.2087 106.9312 115.4391 109.2431 112.0303 105.5537 107.0918 106.977 115.6581 112.1856 110.3917 105.8812 106.2487 105.832 122.1391 121.4149 116.3942 121.8023 119.8166 118.3568 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 11 11 11 12 12 12 4 4 12 12 4 4 11 11 3 3 3 6 6 6 13 13 13 3 3 3 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 22 22 23 23 8 8 24 24 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 4 4 4 4 4 4 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 5 6 13 5 6 13 1 9 1 9 2 10 2 10 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 1 3 1 3 1 3 2 3 2 3 2 -49.0197 -174.6991 67.9877 135.3217 9.6423 -107.6708 -144.7976 37.7863 31.0259 -146.3903 -166.0764 12.1257 18.3598 -163.438 58.7574 -62.9141 -179.749 -175.7981 62.5304 -54.3045 -57.5093 -179.1808 63.9843 -48.8016 -170.6381 72.708 -173.3875 64.776 -51.8779 68.0621 -53.7744 -170.4283 -57.6545 -179.4309 62.9126 63.3295 -58.4469 -176.1034 -177.8237 60.3999 -57.2566 65.9145 -54.6781 -172.7644 -174.4427 64.9647 -53.1216 -55.6807 -176.2733 65.6404 46.0235 -72.6979 168.9505 168.507 49.7856 -68.5659 -74.3129 166.9657 48.6142 -43.8551 -165.4389 76.7913 76.1516 -45.4322 -163.202 -165.8813 72.535 -45.2348 146.3107 -36.2529 -92.9433 84.493 20.8022 -161.7615 -175.6288 6.1323 -50.7246 131.0365 61.5078 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:7,8,5,6,9,10,4,11,12,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:8.3,9.3,11.1,12.1/rA:25O1O1NCCCCCCCC3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7;s8;s1s3s9;s2s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.780104 0.000000 2.307809 2.285170 0.000000 3.555158 3.646717 1.500905 0.000000 4.110574 4.595396 2.493168 1.541601 0.000000 4.791803 4.008456 2.510393 1.538050 2.530753 0.000000 3.604857 4.977416 2.922919 2.518941 1.530099 3.883231 0.000000 4.938394 3.696942 2.878621 2.509367 3.876373 1.528820 5.026586 0.000000 2.394466 4.079279 2.523265 2.958323 2.511025 4.377495 1.527192 5.236330 0.000000 4.261887 2.378979 2.541541 2.993522 4.343910 2.501809 5.282409 1.525857 5.046525 0.000000 1.206139 2.785039 1.450358 2.524707 2.919048 3.847694 2.549990 4.296734 1.513789 3.857621 0.000000 2.863996 1.213232 1.429103 2.567075 3.721336 2.849390 4.324450 2.572616 3.765123 1.514014 2.493682 0.000000 3.697148 4.256548 2.119159 1.124931 2.186313 2.179634 2.754536 2.796707 3.325099 3.478574 2.854884 3.171010 0.000000 4.440724 4.498500 2.785197 2.188718 1.108045 2.774216 2.175241 4.151585 2.781340 4.423685 3.246443 3.773697 3.112215 0.000000 5.127069 5.579632 3.451869 2.180932 1.105961 2.751659 2.178409 4.197378 3.476687 4.977865 3.960769 4.610373 2.532186 1.767702 0.000000 5.669059 5.106978 3.459314 2.175411 2.805187 1.106405 4.201267 2.180060 5.009723 3.469501 4.682178 3.933428 2.476586 3.173337 2.569551 0.000000 5.149453 4.002876 2.865067 2.191725 2.725789 1.108066 4.165743 2.175085 4.563064 2.732869 4.158224 3.016773 3.107866 2.506038 3.003329 1.766285 0.000000 4.494363 5.880408 3.940653 3.487629 2.178128 4.700909 1.107837 5.971575 2.169447 6.259099 3.490511 5.298761 3.768038 2.511402 2.509449 4.898925 4.835326 0.000000 3.793282 5.481943 3.326166 2.791484 2.179939 4.203365 1.108596 5.212479 2.173234 5.612904 2.921260 4.750833 2.558084 3.097115 2.517024 4.380864 4.728480 1.767198 0.000000 4.942009 4.160010 3.160677 2.735469 4.199055 2.177277 5.159128 1.108795 5.419401 2.174580 4.424751 3.039766 2.556814 4.720505 4.450942 2.549106 3.097008 6.164981 5.109196 0.000000 6.015556 4.505739 3.937200 3.478500 4.700771 2.179468 5.975382 1.107372 6.266874 2.170114 5.373555 3.486357 3.769117 4.870060 4.864775 2.484867 2.545756 6.856455 6.181182 1.767517 0.000000 2.932275 4.101590 2.963212 3.502337 2.869848 4.714194 2.182384 5.636927 1.113269 5.302046 2.129743 3.979776 4.125957 2.692765 3.854585 5.407288 4.635566 2.454320 3.091038 6.009959 6.597676 0.000000 2.546986 4.787523 3.425854 3.916054 3.479739 5.396968 2.183210 6.176182 1.111474 5.947244 2.145077 4.610011 4.065912 3.827398 4.331501 5.987061 5.654319 2.563823 2.459238 6.237424 7.238585 1.768601 0.000000 4.534922 2.681514 3.258294 3.838595 5.281748 3.451435 6.085234 2.182183 5.744739 1.112888 4.400798 2.131191 4.087571 5.458890 5.914490 4.318724 3.810524 7.116103 6.292366 2.399408 2.645040 6.082131 6.532602 0.000000 4.987500 2.644125 3.267777 3.710037 4.856665 2.968858 5.907207 2.180897 5.639118 1.113045 4.552186 2.129261 4.382038 4.693121 5.473494 3.904637 2.789823 6.791847 6.386199 3.065703 2.388719 5.693521 6.597619 1.762703 0.000000 1.3472806 0.9333110 0.6019751 -9.95711 -9.91285 -9.91213 -9.91151 -9.91148 -9.90995 -9.90896 -0.99351 -0.96803 -0.85802 -0.74878 -0.74544 -0.69578 -0.64953 -0.59636 -0.58748 -0.55072 -0.52485 -0.47543 -0.44946 -0.43535 -0.41781 -0.41419 -0.40942 -0.39815 -0.38717 -0.37744 -0.37284 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-0.08129 0.22271 0.06793 0.26935 0.28570 0.14898 -0.23450 -0.47506 -0.41760 -0.24639 -0.50317 0.38151 -0.81725 1.00976 0.26754 -0.12983 -0.26095 0.39133 -0.84604 0.21062 -0.30872 0.17159 0.37834 0.23494 0.64377 0.04795 -0.17726 -0.62494 -0.34030 -0.36863 -0.46933 -0.52073 0.33892 -0.02463 0.67307 -0.08157 -0.89812 -0.46699 -0.43162 0.21251 0.47159 -1.00485 0.41354 -1.09947 -0.45063 0.33681 -0.41521 -0.21284 -1.62888 0.52738 0.23450 -1.45366 -1.10618 0.31903 0.69732 -0.35315 0.33686 0.28863 0.44673 0.31629 -0.62624 -0.63450 0.02122 0.03911 -0.07355 -0.07455 0.04259 0.03447 0.04922 -0.09342 -0.05079 -0.00434 0.07105 0.02752 -0.00192 0.00240 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13246 0.85918 0.97778 0.83523 1.34312 1.08352 0.97710 0.40891 0.19963 0.31731 1.13244 0.85922 0.97284 0.83907 1.32574 1.07175 1.01354 0.42482 0.21908 0.32726 1.15928 0.83092 0.82319 0.73918 0.96806 0.95540 1.14237 0.13538 0.11246 0.41199 1.17439 0.81412 0.73309 0.55362 0.90793 0.74977 0.91841 0.01366 -0.00542 0.14788 1.17427 0.81421 0.72342 0.62893 0.86085 0.90536 0.90555 0.04407 0.18139 0.16620 1.17426 0.81420 0.72186 0.63447 0.86044 0.90341 0.91157 0.04879 0.18707 0.17902 1.17426 0.81425 0.72133 0.63084 0.89608 0.85958 0.91585 0.15779 0.06689 0.20180 1.17425 0.81425 0.72090 0.62750 0.89665 0.86778 0.91016 0.15520 0.08339 0.18447 1.17423 0.81419 0.72577 0.63760 0.88318 0.88775 0.92447 0.14287 0.07588 0.22005 1.17423 0.81419 0.72600 0.63189 0.87905 0.88822 0.92640 0.14352 0.09314 0.22002 1.17454 0.81399 0.79561 0.26827 0.88497 0.85927 0.74110 0.09485 0.05294 0.13944 1.17453 0.81407 0.79515 0.25429 0.88432 0.85308 0.75671 0.08981 0.05855 0.13062 0.51127 0.26747 0.51115 0.27846 0.51323 0.27266 0.51308 0.26880 0.51177 0.27627 0.51390 0.25615 0.51311 0.27422 0.51351 0.27345 0.51402 0.25606 0.50420 0.25786 0.50652 0.25016 0.50454 0.24183 0.50570 0.25359 0.0686 -6.5939 0.3208 6.6021 -62.3352 -83.2718 -71.1782 0.0173 -2.6074 0.7830 9.9266 -11.0101 1.0835 0.0173 -2.6074 0.7830 -2.0627 -13.8667 5.7622 -1.1908 3.1919 -0.0610 0.6507 3.4168 4.7686 -8.1673 -1363.6973 -984.5926 -180.2826 -6.6737 -37.5476 -8.5977 16.5863 -37.9550 16.2538 -406.8473 -265.2285 -197.2937 10.6994 -31.7337 -0.0751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:7,8,5,6,9,10,4,11,12,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:8.3,9.3,11.1,12.1/rA:25O1O1NCCCCCCCC3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7;s8;s1s3s9;s2s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.808309 0.000000 2.363723 2.350261 0.000000 3.626706 3.731945 1.516331 0.000000 4.187176 4.690048 2.509900 1.542350 0.000000 4.859520 4.107411 2.529618 1.537692 2.557369 0.000000 3.697807 5.089441 2.960201 2.531076 1.539706 3.910158 0.000000 4.974571 3.756571 2.886051 2.523564 3.906121 1.537921 5.053760 0.000000 2.431709 4.166015 2.531408 2.955250 2.525094 4.405469 1.543963 5.246342 0.000000 4.318310 2.419464 2.546741 3.002182 4.344609 2.493001 5.310648 1.538024 5.062979 0.000000 1.252157 2.836301 1.446465 2.529359 2.943562 3.861421 2.600278 4.285674 1.531663 3.861748 0.000000 2.889307 1.257416 1.430613 2.591871 3.744202 2.888142 4.365076 2.600628 3.781230 1.534321 2.485379 0.000000 3.753068 4.326413 2.123620 1.112702 2.161956 2.152045 2.725540 2.801367 3.271586 3.511744 2.829305 3.194484 0.000000 4.485403 4.568997 2.772293 2.175910 1.107798 2.819443 2.188461 4.186254 2.801741 4.394113 3.252416 3.768608 3.081264 0.000000 5.204448 5.661904 3.458620 2.164850 1.106748 2.741120 2.191102 4.200995 3.495914 4.954961 3.982188 4.620084 2.499531 1.784976 0.000000 5.707847 5.198105 3.458973 2.150559 2.813178 1.105650 4.188225 2.197837 5.001771 3.473055 4.665935 3.964345 2.407665 3.227208 2.543858 0.000000 5.238653 4.123012 2.891069 2.182858 2.747928 1.108479 4.207741 2.181213 4.628032 2.693880 4.200241 3.060207 3.076552 2.556601 2.979023 1.782515 0.000000 4.566095 5.979300 3.966873 3.501474 2.194311 4.739985 1.105464 6.007699 2.182889 6.277901 3.529200 5.328050 3.747625 2.533757 2.549666 4.910612 4.887479 0.000000 3.908168 5.589928 3.364071 2.790074 2.174714 4.189478 1.107858 5.206568 2.183374 5.637984 2.976144 4.789697 2.519269 3.097929 2.505350 4.309574 4.728681 1.777311 0.000000 4.886856 4.137414 3.102999 2.718553 4.198597 2.175551 5.132194 1.107668 5.344267 2.187663 4.326513 3.002039 2.541420 4.721678 4.448718 2.566892 3.094593 6.152685 5.054248 0.000000 6.054943 4.580464 3.953727 3.493170 4.741706 2.196468 6.008787 1.105178 6.292708 2.182038 5.372706 3.528236 3.760523 4.934495 4.873431 2.518637 2.576201 6.905298 6.166479 1.778021 0.000000 2.926465 4.169831 2.944463 3.484989 2.867201 4.749340 2.178703 5.651727 1.110361 5.298146 2.119186 3.974486 4.064243 2.699591 3.865857 5.419922 4.712805 2.448493 3.087696 5.940150 6.641540 0.000000 2.537486 4.834700 3.409734 3.896103 3.493762 5.398638 2.208218 6.149190 1.102471 5.938466 2.134013 4.595217 3.992316 3.852103 4.356757 5.949904 5.700313 2.606000 2.481962 6.115358 7.223677 1.778543 0.000000 4.603556 2.629276 3.286857 3.895752 5.319910 3.466337 6.156905 2.206933 5.782280 1.105150 4.424604 2.122148 4.201311 5.442168 5.938321 4.353703 3.769686 7.172493 6.382990 2.474794 2.635886 6.077956 6.546875 0.000000 5.015085 2.704014 3.207490 3.624547 4.743125 2.882330 5.835953 2.185996 5.585978 1.107340 4.507300 2.128647 4.334061 4.542227 5.330389 3.843475 2.648402 6.701703 6.318039 3.091950 2.439837 5.617792 6.532159 1.765020 0.000000 1.3028467 0.9266028 0.5906896 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4669 LenP2D= 16513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.10D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.922429826982 -554.759090216260 0.163339610722 -555.145453402196 -0.386363185936 -555.214745740225 -0.069292338029 -555.242407219678 -0.027661479453 -555.251055740932 -0.008648521254 -555.251508126403 -0.000452385471 -555.251548534222 -0.000040407819 -555.251552298388 -0.000003764166 -555.251410320575 0.000141977813 -555.251410389215 -0.000000068640 -555.251410453814 -0.000000064599 -555.251410611333 -0.000000157519 -555.251410616882 -0.000000005549 -555.251410617163 -0.000000000281 -555.251410617216 -0.000000000053 -555.251410617227 -0.000000000011 -555.251410617 17 5.529946272355e+02 -2.783146628872e+03 9.310176015449e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.70010250e-02 -2.59423995e+00 1.26227439e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002163156 0.067433101 0.023923251 -0.000851830 0.063409998 -0.029077505 -0.001481498 -0.015037579 -0.000979395 0.000663142 -0.008170493 0.000381977 0.001251007 -0.002731142 0.002006298 -0.001141068 -0.001551311 0.002422309 0.009180036 -0.009360311 -0.001088499 -0.009101876 -0.007503137 0.005001436 0.013554619 0.004110280 -0.002825468 -0.013586210 -0.000667218 -0.000608041 -0.006971974 -0.050594410 -0.016812288 0.006994990 -0.042272319 0.020716201 -0.000398581 -0.002536159 -0.007513316 -0.001801221 0.002372568 0.000110719 -0.001703707 -0.000216547 0.002376330 0.002420885 0.000908473 0.002055643 0.001418971 0.002451766 -0.000612701 -0.000278330 0.000776023 0.000184439 -0.001973023 0.000371750 -0.000044448 0.002204250 -0.000756639 -0.000507792 0.000175752 0.000820410 0.000255221 -0.002882864 -0.001787724 0.001383762 -0.005857714 0.000041536 -0.000703666 0.003982709 -0.000343551 -0.002450635 0.004020383 0.000832635 0.002406168 0.067433101 0.014788177 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -555.259539048453 -555.260104660632 -0.000565612179 -555.260089638713 0.000015021919 -555.260109233957 -0.000019595244 -555.260109751403 -0.000000517446 -555.260066710086 0.000043041317 -555.260066592984 0.000000117102 -555.260066888971 -0.000000295987 -555.260066979251 -0.000000090280 -555.260066990790 -0.000000011538 -555.260066992609 -0.000000001819 -555.260066992658 -0.000000000049 -555.260066992664 -0.000000000006 -555.260066993 13 5.525626778685e+02 -2.769897613833e+03 9.246359576154e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.750743 -18.736944 -14.042915 -10.012196 -10.006713 -9.961813 -9.916930 -9.915948 -9.915805 -9.914140 -9.913013 -9.912262 -0.969541 -0.942500 -0.858641 -0.748497 -0.746980 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5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13255 0.85911 0.98082 0.85822 1.34155 1.05405 0.97014 0.42383 0.21811 0.33148 1.13254 0.85914 0.97716 0.85989 1.32292 1.04492 1.00418 0.43487 0.23089 0.34392 1.15930 0.83092 0.82422 0.74111 0.97139 0.95171 1.13236 0.12735 0.11283 0.40729 1.17440 0.81410 0.73441 0.55353 0.90973 0.73791 0.92590 0.00943 0.00266 0.14894 1.17428 0.81421 0.72346 0.63233 0.85718 0.90508 0.90550 0.04497 0.17453 0.16788 1.17426 0.81420 0.72187 0.63804 0.85679 0.90141 0.91408 0.04791 0.17696 0.18306 1.17428 0.81426 0.72168 0.63584 0.89261 0.85378 0.91633 0.15388 0.07005 0.19859 1.17426 0.81426 0.72108 0.63645 0.89576 0.86553 0.90660 0.15320 0.08578 0.16882 1.17425 0.81419 0.72632 0.64177 0.87803 0.88111 0.92634 0.14278 0.07897 0.21649 1.17425 0.81419 0.72654 0.63706 0.87390 0.88814 0.92261 0.15021 0.09604 0.20987 1.17461 0.81401 0.79495 0.29205 0.87491 0.84929 0.72609 0.09700 0.04322 0.15176 1.17461 0.81410 0.79451 0.27849 0.87101 0.84671 0.73885 0.09997 0.05192 0.14213 0.51587 0.26107 0.51106 0.27806 0.51256 0.27648 0.51333 0.26995 0.51175 0.27862 0.51405 0.25535 0.51327 0.27758 0.51325 0.27543 0.51387 0.25741 0.50528 0.25840 0.50942 0.24257 0.50736 0.23337 0.50790 0.25268 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C H H H H H H H H H H H H H -0.169857 -0.210434 -0.258478 -0.011017 -0.399414 -0.428577 -0.431292 -0.421731 -0.480258 -0.492808 0.182103 0.187700 0.223056 0.210881 0.210956 0.216721 0.209634 0.230602 0.209146 0.211326 0.228716 0.236320 0.248008 0.259278 0.239419 0.00000 4.24262537e-02 -2.78594988e+00 1.04291245e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1078 -7.0812 0.2651 7.0870 -62.8038 -84.3269 -71.1929 0.1742 -2.5855 0.4382 9.9707 -11.5524 1.5817 0.1742 -2.5855 0.4382 -1.0204 -19.9316 4.8637 -0.4708 0.9175 -0.0805 0.8470 2.5920 4.9593 -8.1480 -1371.4140 -1023.3709 -181.3438 -2.7827 -39.7408 -4.4019 12.8003 -38.2452 13.9087 -414.6360 -267.7672 -202.4101 10.2155 -33.0760 1.1239 0 -555.260067 8.359E-9 3.424E-4 7.4129743,-8.5888992,1.1759248,0.129533,-1.9222904,0.3258148 C01 [X(C9H13N1O2)] 0.0424263 -2.7859499 0.1042912 @ -0.000033966 0.000313116 -0.000305167 0.000074372 0.000290696 -0.000108707 -0.000565726 -0.002011144 -0.000301795 0.000086485 0.000014680 0.000023029 0.000175848 0.000077051 0.000108203 -0.000173223 0.000194658 0.000075797 -0.000124952 -0.000038980 -0.000131507 0.000069194 -0.000097647 -0.000068696 0.000185788 -0.000126163 -0.000386740 0.000026661 -0.000362563 0.000089118 0.000899254 0.000439622 0.001212833 -0.000522959 0.000766446 -0.000127022 0.000002207 0.000095078 -0.000120309 -0.000050675 0.000070698 -0.000124309 -0.000026447 0.000031361 0.000096623 0.000084204 -0.000025064 0.000114163 0.000014870 0.000034324 -0.000082628 -0.000072808 0.000090467 -0.000036339 -0.000034250 0.000013021 0.000101318 0.000030923 0.000006466 0.000065817 0.000061859 0.000086900 -0.000128205 -0.000086021 0.000013115 0.000005994 0.000006693 0.000078383 0.000032876 0.000002197 0.000074859 0.000022102 -0.000029528 -0.000029381 -0.000026448 154.10179999999997 AuxInfo=1/0/N:7,8,5,6,9,10,4,11,12,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:8.3,9.3,11.1,12.1/rA:25O1O1NCCCCCCCC3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7;s8;s1s3s9;s2s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000276129 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:7,8,5,6,9,10,4,11,12,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:8.3,9.3,11.1,12.1/rA:25O1O1NCCCCCCCC3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7;s8;s1s3s9;s2s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9043.inp" -scrdir="/scratch/" chk=000276129-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001917 0.000332 0.041345 0.014044 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.628371e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 737.4389476834 146 340 146 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:7,8,5,6,9,10,4,11,12,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:8.3,9.3,11.1,12.1/rA:25O1O1NCCCCCCCC3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7;s8;s1s3s9;s2s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.808308 0.000000 2.363723 2.350260 0.000000 3.626705 3.731944 1.516331 0.000000 4.187176 4.690048 2.509900 1.542350 0.000000 4.859520 4.107410 2.529618 1.537692 2.557368 0.000000 3.697807 5.089441 2.960201 2.531075 1.539707 3.910157 0.000000 4.974570 3.756570 2.886051 2.523563 3.906121 1.537922 5.053760 0.000000 2.431709 4.166015 2.531408 2.955250 2.525094 4.405469 1.543962 5.246342 0.000000 4.318310 2.419464 2.546741 3.002183 4.344610 2.493002 5.310649 1.538024 5.062980 0.000000 1.252157 2.836301 1.446465 2.529359 2.943562 3.861421 2.600278 4.285673 1.531663 3.861748 0.000000 2.889306 1.257415 1.430612 2.591871 3.744202 2.888143 4.365076 2.600629 3.781230 1.534322 2.485379 0.000000 3.753067 4.326413 2.123621 1.112702 2.161956 2.152045 2.725540 2.801367 3.271586 3.511744 2.829304 3.194484 0.000000 4.485403 4.568996 2.772293 2.175910 1.107798 2.819443 2.188461 4.186255 2.801740 4.394114 3.252415 3.768607 3.081264 0.000000 5.204447 5.661904 3.458620 2.164850 1.106748 2.741120 2.191102 4.200995 3.495913 4.954962 3.982188 4.620084 2.499531 1.784977 0.000000 5.707846 5.198104 3.458973 2.150559 2.813178 1.105650 4.188225 2.197838 5.001770 3.473055 4.665935 3.964346 2.407665 3.227208 2.543858 0.000000 5.238652 4.123011 2.891069 2.182858 2.747927 1.108479 4.207741 2.181213 4.628031 2.693881 4.200241 3.060207 3.076552 2.556601 2.979023 1.782514 0.000000 4.566095 5.979299 3.966873 3.501474 2.194311 4.739984 1.105463 6.007698 2.182889 6.277901 3.529200 5.328049 3.747625 2.533757 2.549665 4.910611 4.887478 0.000000 3.908168 5.589927 3.364071 2.790074 2.174713 4.189477 1.107857 5.206568 2.183374 5.637984 2.976143 4.789697 2.519269 3.097928 2.505350 4.309573 4.728680 1.777311 0.000000 4.886856 4.137414 3.102999 2.718553 4.198597 2.175552 5.132194 1.107667 5.344267 2.187663 4.326512 3.002039 2.541420 4.721678 4.448718 2.566892 3.094593 6.152684 5.054248 0.000000 6.054942 4.580464 3.953727 3.493170 4.741706 2.196469 6.008787 1.105179 6.292708 2.182038 5.372706 3.528237 3.760524 4.934496 4.873432 2.518638 2.576201 6.905298 6.166479 1.778021 0.000000 2.926464 4.169831 2.944462 3.484988 2.867200 4.749339 2.178702 5.651726 1.110360 5.298146 2.119185 3.974486 4.064243 2.699590 3.865856 5.419921 4.712805 2.448493 3.087695 5.940150 6.641540 0.000000 2.537486 4.834700 3.409734 3.896102 3.493762 5.398637 2.208217 6.149190 1.102472 5.938466 2.134013 4.595216 3.992315 3.852102 4.356756 5.949903 5.700313 2.606000 2.481961 6.115358 7.223677 1.778543 0.000000 4.603556 2.629276 3.286857 3.895751 5.319910 3.466337 6.156905 2.206932 5.782280 1.105150 4.424604 2.122148 4.201311 5.442168 5.938322 4.353703 3.769686 7.172492 6.382990 2.474794 2.635885 6.077956 6.546875 0.000000 5.015084 2.704014 3.207490 3.624548 4.743125 2.882330 5.835953 2.185996 5.585977 1.107340 4.507300 2.128647 4.334061 4.542228 5.330389 3.843475 2.648403 6.701703 6.318038 3.091950 2.439837 5.617792 6.532159 1.765020 0.000000 C9H13NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:7,8,5,6,9,10,4,11,12,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:8.3,9.3,11.1,12.1/rA:25O1O1NCCCCCCCC3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7;s8;s1s3s9;s2s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3028468 0.9266029 0.5906897 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4669 LenP2D= 16513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.10D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.921463499395 -554.648425713840 0.273037785556 -555.141686686620 -0.493260972781 -555.243546049401 -0.101859362781 -555.253122195614 -0.009576146213 -555.259597698826 -0.006475503212 -555.260000768527 -0.000403069700 -555.260037788020 -0.000037019493 -555.260041149969 -0.000003361949 -555.260064714640 -0.000023564671 -555.260064704912 0.000000009728 -555.260064820290 -0.000000115378 -555.260064939695 -0.000000119405 -555.260064946059 -0.000000006363 -555.260064946251 -0.000000000193 -555.260064946285 -0.000000000034 -555.260064946274 0.000000000010 -555.260064946 17 5.525627002194e+02 -2.769897713229e+03 9.246360003797e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178121. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.83D-15 1.28D-09 XBig12= 1.43D+02 5.40D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.83D-15 1.28D-09 XBig12= 7.87D+01 1.86D+00. 75 vectors produced by pass 2 Test12= 5.83D-15 1.28D-09 XBig12= 2.05D-01 5.02D-02. 75 vectors produced by pass 3 Test12= 5.83D-15 1.28D-09 XBig12= 1.00D-04 7.39D-04. 39 vectors produced by pass 4 Test12= 5.83D-15 1.28D-09 XBig12= 8.60D-09 1.09D-05. 3 vectors produced by pass 5 Test12= 5.83D-15 1.28D-09 XBig12= 1.07D-12 8.17D-08. 1 vectors produced by pass 6 Test12= 5.83D-15 1.28D-09 XBig12= 3.84D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 343 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.354 -0.939 110.915 1.534 -0.243 77.721 174.291 -2.748 206.029 9.606 -0.869 141.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1016.800S 2018-03-19T14:39:41.000+01:00 -18.75074 -18.73694 -14.04292 -10.01219 -10.00671 -9.96182 -9.91693 -9.91595 -9.91581 -9.91413 -9.91302 -9.91226 -0.96954 -0.94250 -0.85864 -0.74850 -0.74698 -0.69584 -0.65094 -0.59743 -0.58996 -0.55306 -0.52776 -0.48066 -0.44463 -0.43557 -0.41947 -0.41383 -0.40675 -0.39664 -0.38597 -0.37655 -0.37303 -0.35282 -0.34127 -0.32885 -0.32724 -0.31393 -0.30936 -0.30617 -0.29411 -0.29243 -0.22228 -0.22106 -0.19026 -0.07183 -0.01414 0.06683 0.07300 0.08079 0.09216 0.09899 0.10336 0.10943 0.12191 0.12894 0.14193 0.14428 0.14653 0.15626 0.16488 0.16940 0.17638 0.18530 0.18825 0.19632 0.21348 0.21958 0.22653 0.23209 0.24715 0.24816 0.27032 0.27423 0.27602 0.29032 0.30755 0.31812 0.32746 0.33454 0.34219 0.35942 0.36407 0.37945 0.40181 0.41085 0.42045 0.43928 0.44965 0.45531 0.46985 0.47326 0.48226 0.50166 0.51047 0.51420 0.53180 0.56578 0.60233 0.64013 0.67439 0.69491 0.73736 0.74665 0.76808 0.81188 0.84339 0.84542 0.86833 0.89209 0.90253 0.93434 0.94329 0.97152 0.98474 0.99043 1.01096 1.03629 1.06181 1.08588 1.09771 1.11522 1.14256 1.14853 1.16253 1.17585 1.22641 1.27654 1.34194 1.39322 1.41538 1.50189 1.66923 1.71473 22.39015 22.42462 22.50888 22.55587 22.58629 22.63331 22.64573 22.65499 22.66144 31.51074 41.54631 41.56623 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C H H H H H H H H H H H H H -0.169867 -0.210448 -0.258551 -0.010873 -0.399554 -0.428651 -0.431195 -0.421760 -0.480288 -0.492766 0.182185 0.187708 0.223022 0.210907 0.210968 0.216747 0.209658 0.230595 0.209118 0.211330 0.228723 0.236311 0.247998 0.259272 0.239411 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.169867 -0.210448 -0.258551 0.212148 0.022322 -0.002246 0.008518 0.018293 0.004021 0.005917 0.182185 0.187708 0.00000 1.44358511e-02 -2.78818635e+00 3.18352407e-03 1.20353986e+02 -9.38877354e-01 1.10914617e+02 1.53408427e+00 -2.43034112e-01 7.77211421e+01 -15.1226 -10.2768 -0.0009 -0.0007 -0.0006 7.3842 63.3770 67.8250 103.1721 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.3726 67.6921 103.1453 169.6857 243.6519 251.8641 289.9113 376.4983 385.5959 415.6911 446.6416 465.0604 510.7950 515.0608 575.7945 592.5111 617.8230 652.2234 812.7849 824.3795 846.4784 884.2411 893.1237 935.4855 980.5492 983.5151 1009.0626 1047.9383 1072.1487 1087.2709 1110.0489 1121.5786 1141.0579 1167.0286 1179.9917 1201.4835 1239.8758 1247.1349 1251.8981 1272.7767 1297.8648 1318.7069 1326.2992 1340.8932 1344.7772 1346.7977 1350.5237 1369.3238 1441.6106 1443.3073 1455.0157 1468.3424 1478.3256 1479.0679 1585.7049 1650.6184 2936.4873 2975.2933 2982.2234 2987.0245 2988.5134 2991.0486 2999.9076 3043.4977 3050.2667 3051.1492 3056.7442 3064.7679 3083.2178 4.6666 2.9278 2.6321 4.7589 2.8391 3.4323 1.9163 3.7546 4.5858 3.0016 3.6457 6.3320 2.1654 2.7489 3.2791 3.1454 3.4018 3.8531 2.3339 1.7391 1.5902 2.0107 2.2803 2.4126 2.4187 2.0477 1.9865 2.2312 1.8795 1.8830 1.5243 2.8366 1.8734 1.7659 1.9152 2.3722 1.6765 1.6375 1.2648 1.5829 1.2764 1.4116 1.4377 1.3978 1.4576 1.4036 1.4130 1.7237 1.0833 1.0799 1.0904 1.0879 1.0867 1.0889 11.8422 11.2934 1.0834 1.0677 1.0618 1.0608 1.0643 1.0613 1.0641 1.0996 1.0970 1.1013 1.1015 1.1013 1.0945 0.0110 0.0079 0.0165 0.0807 0.0993 0.1283 0.0949 0.3136 0.4017 0.3056 0.4285 0.8069 0.3329 0.4297 0.6405 0.6506 0.7651 0.9657 0.9084 0.6964 0.6713 0.9263 1.0717 1.2440 1.3701 1.1670 1.1917 1.4436 1.2729 1.3115 1.1066 2.1024 1.4371 1.4170 1.5712 2.0176 1.5184 1.5005 1.1680 1.5108 1.2667 1.4463 1.4901 1.4808 1.5531 1.5000 1.5184 1.9042 1.3265 1.3254 1.3600 1.3819 1.3993 1.4036 17.5440 18.1287 5.5043 5.5687 5.5639 5.5763 5.6002 5.5944 5.6424 6.0009 6.0134 6.0404 6.0641 6.0944 6.1301 0.5418 3.6810 0.5782 0.8944 0.9365 0.5858 0.4677 3.8736 2.3179 2.8979 2.5455 17.8384 0.2895 5.2507 5.4124 2.2594 0.7940 10.5862 12.5552 12.8960 2.7798 7.7491 1.2141 8.1234 10.6583 3.7550 19.8911 64.7394 28.9460 22.9859 8.5584 30.4690 44.7480 82.1289 6.1157 5.8657 60.0902 197.5620 0.4314 173.3877 5.5718 2.5873 2.9057 0.7173 6.2965 12.0971 3.5182 41.9453 5.3334 11.0560 5.3492 14.8695 9.2564 14.4297 83.9983 292.3789 24.5904 7.1929 1.6331 45.8896 38.9229 40.2206 9.7271 20.2409 26.9459 29.4416 71.6532 37.4701 18.8966 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 -0.07 0.27 0.08 -0.07 -0.21 -0.01 -0.01 0.04 0.02 -0.01 0.03 -0.04 0.04 -0.11 -0.01 -0.02 0.17 0.00 0.03 -0.19 0.02 0.09 0.11 -0.03 0.06 -0.02 0.02 0.00 -0.10 -0.03 -0.01 0.11 0.03 -0.03 -0.11 0.14 -0.01 0.01 -0.14 0.10 -0.09 0.00 0.03 -0.17 -0.02 0.02 0.30 -0.06 -0.16 0.18 -0.05 0.10 -0.32 0.11 -0.08 -0.22 0.07 0.26 0.09 0.01 0.08 0.23 -0.10 0.18 0.00 -0.01 0.01 0.00 -0.02 0.07 -0.24 0.08 -0.17 -0.12 0.04 -0.05 0.06 0.00 0.08 0.17 -0.01 0.00 -0.01 0.00 0.01 0.07 0.00 -0.04 0.11 0.02 -0.03 0.08 0.01 0.04 -0.02 -0.03 0.01 -0.07 -0.04 0.01 -0.19 0.01 -0.05 -0.20 0.01 0.00 -0.04 0.00 0.02 0.02 -0.02 0.08 0.08 -0.04 -0.18 0.10 0.03 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